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71.
Finding the root mean sum of squared deviations (RMSDs) between two coordinate vectors that correspond to the rigid body motion of a macromolecule is an important problem in structural bioinformatics, computational chemistry, and molecular modeling. Standard algorithms compute the RMSD with time proportional to the number of atoms in the molecule. Here, we present RigidRMSD, a new algorithm that determines a set of RMSDs corresponding to a set of rigid body motions of a macromolecule in constant time with respect to the number of atoms in the molecule. Our algorithm is particularly useful for rigid body modeling applications, such as rigid body docking, and also for high‐throughput analysis of rigid body modeling and simulation results. We also introduce a constant‐time rotation RMSD as a similarity measure for rigid molecules. A C++ implementation of our algorithm is available at http://nano‐d.inrialpes.fr/software/RigidRMSD . © 2014 Wiley Periodicals, Inc. 相似文献
72.
Radim Uhlář Miroslava Kadulová Petr Alexa Jaromír Pištora 《Journal of Radioanalytical and Nuclear Chemistry》2014,300(2):809-818
A facility for thermalization of fast neutrons (14.2 MeV) emitted by compact deuterium–tritium (D–T) neutron generators (NGs) for thermal neutron activation analysis is proposed. Its final design is based on Monte Carlo calculations (MCNP5). To maximize the ratio between the thermal neutron flux and the total neutron flux and simultaneously to ensure the highest possible value of the thermal neutron flux at the output surface, the facility should consist of a two-layer reflector [tungsten (W)—the inner part, molybdenum—the outer part], a two-layer multiplier (W followed by lead), a moderator (polyethylene followed by magnesium fluoride) and a collimator (molybdenum and nickel near the output surface). For the D–T NG producing the maximum available neutron yield 1015 n s?1, the facility provides the thermal neutron flux 2.0 × 1011 n cm?2 s ?1 and a slightly higher fast neutron flux 2.3 × 1011 n cm?2 s?1. To improve the ratio of the thermal neutron flux to the fast neutron flux (above 2.7) an addition of a silicon layer to the moderator and especially a proper adjustment and a threefold increase of the multiplier thickness is necessary. 相似文献
73.
Carbohydrate analysis: From sample preparation to HPLC on different stationary phases coupled with evaporative light‐scattering detection 下载免费PDF全文
After 20 years of development, evaporative light‐scattering detection (ELSD) has become the mainstream choice for the detection of various classes of natural products. ELSD continues to grow in popularity as a “quasi‐universal” technique because of the specificity of the detection method, which is based on the scattering of laser light from nonvolatile analyte particles. It represents an attractive alternative compared to other types of detection, such as refractive index detection and/or ultraviolet detection. This review presents issues concerned with the separation of carbohydrates in plant materials by HPLC and ELSD, as well as the advantages and limitations relating to the ELSD method. Additionally, an overview of possible ELSD applications in the analysis of carbohydrates in natural products is presented. 相似文献
74.
Martin Porubský Dr. Kristýna Vychodilová Dr. David Milićević Dr. Miloš Buděšinský Jarmila Stanková Dr. Petr Džubák Dr. Marián Hajdúch Prof. Jan Hlaváč 《ChemistryOpen》2021,10(11):1104-1110
The combination of cytotoxic amino-BODIPY dye and 2-phenyl-3-hydroxy-4(1H)-quinolinone (3-HQ) derivatives into one molecule gave rise to selective activity against lymphoblastic or myeloid leukemia and the simultaneous disappearance of the cytotoxicity against normal cells. Both species′ conjugation can be realized via a disulfide linker cleavable in the presence of glutathione characteristic for cancer cells. The cleavage liberating the free amino-BODIPY dye and 3-HQ derivative can be monitored by ratiometric fluorescence or by the OFF-ON effect of the amino-BODIPY dye. A similar cytotoxic activity is observed when the amino-BODIPY dye and 3-HQ derivative are connected through a non-cleavable maleimide linker. The work reports the synthesis of several conjugates, the study of their cleavage inside cells, and cytotoxic screening. 相似文献
75.
Tomasz Tuzimski Anna Petruczynik Tomasz Plech Barbara Kapro Anna Makuch-Kocka Magorzata Szultka-Myska Justyna Misiurek Bogusaw Buszewski 《Molecules (Basel, Switzerland)》2021,26(6)
Melanoma is an enormous global health burden, and should be effectively addressed with better therapeutic strategies. Therefore, new therapeutic agents are needed for the management of this disease. The aim of this study was the investigation of cytotoxic activity of some isoquinoline alkaloid standards and extracts obtained from Sanguinaria canadensis—collected before, during, and after flowering—against three different human melanoma cells (A375, G361, SK-MEL-3). The cytotoxicity of these extracts was not previously tested on these melanoma cell lines. Determination of alkaloid contents was performed by HPLC-DAD using Polar RP column and mobile phase containing acetonitrile, water, and 1-butyl-3-methylimidazolium tetrafluoroborate. The cytotoxicity of alkaloid standards was investigated by determination of cell viability and calculation of IC50 values. Significant differences were observed in the alkaloids content and cytotoxic activity of the extracts, depending on the season of collection of the plant material. In the Sanguinaria canadensis extracts high contents of sanguinarine (from 4.8543 to 9.5899 mg/g of dry plant material) and chelerythrine (from 42.7224 to 6.8722 mg/g of dry plant material) were found. For both of these alkaloids, very high cytotoxic activity against the tested cell lines were observed. The IC50 values were in the range of 0.11–0.54 µg/mL for sanguinarine and 0.14 to 0.46 µg/mL for chelerythrine. IC50 values obtained for Sanguinaria canadensis extracts against all tested cell lines were also very low (from 0.88 to 10.96 µg/mL). Cytotoxic activity of alkaloid standards and Sanguinaria canadensis extracts were compared with the cytotoxicity of anticancer drugs—etoposide, cisplatin, and hydroxyurea. In all cases except the one obtained for cisplatin against A375, which was similar to that obtained for Sanguinaria canadensis after flowering against the same cell line, IC50 values obtained for anticancer drugs were higher than the IC50 values obtained for sanguinarine, chelerythrine, and Sanguinaria canadensis extracts. Our results showed that Sanguinaria canadensis extracts and isoquinoline alkaloids, especially sanguinarine and chelerythrine, could be recommended for further in vivo experiments in order to confirm the possibility of their application in the treatment of human melanomas. 相似文献
76.
采用基于拉普拉斯算符聚焦形貌恢复方法,提出了模拟目标深度测量的数值模型。数值模拟的核心是基于通过几何光学预测的理想图像的卷积与透镜广义孔径函数的多色点扩散函数,即用聚焦误差替代抛物线圆柱形貌或高斯函数。该模型可以使用基于聚焦形貌恢复方法的传感器真实组件参数、光源光谱、光学系统离差、相机的光谱灵敏度。提出了光学系统离差(消球差、消色差、色差)对确定目标表面形貌的精确度和可靠性的影响。结果表明,该模型可以有效提高实验效率,缩短时滞,降低成本。 相似文献
77.
Michael Eastwood Petr Somberg Vladimír Sou
ek 《Journal of Geometry and Physics》2007,57(12):2539-2546
Using deformation theory, Braverman and Joseph constructed certain primitive ideals in the enveloping algebras of the simple Lie algebras. Except in the case sl(2,C), there is a special value of the deformation parameter giving an ideal of infinite codimension. For the classical Lie algebras, the uniqueness of the special value is equivalent to the existence of tensors with very particular properties. The existence of these tensors was concluded abstractly by Braverman and Joseph but here we present explicit formulae. This allows a rather direct computation of the special value of the deformation parameter. 相似文献
78.
Branched chain amino acids (BCAAs), alanine and glutamine are determined in human plasma by capillary electrophoresis with contactless conductivity detection (CE/C4D). The baseline separation of five amino acids from other plasma components is achieved on the short capillary effective length of 18 cm in 3.2 mol/L acetic acid with addition of 13% v/v methanol as background electrolyte. Migration times range from 2.01 min for valine to 2.84 min for glutamine, and LODs for untreated plasma are in the interval 0.7–0.9 μmol/L. Sample treatment is based on the addition of acetonitrile to only 15 μL of plasma and supernatant is directly subjected to CE/C4D. Circulating amino acids are measured in patients with pancreatic cancer and cancer cachexia during oral glucose tolerance test. It is shown that patients with pancreatic cancer and cancer cachexia syndrome exhibit low basal circulating BCAAs and glutamine levels and loss of their insulin-dependent suppression. 相似文献
79.
Aleksandra Rybak Gabriela Dudek Monika Krasowska Anna Strzelewicz Zbigniew J. Grzywna Petr Sysel 《Chemical Papers》2014,68(10):1332-1340
Ethylcellulose (EC) or linear polyimide (LPI) and magnetic neodymium powder particles MQP-14-12 were used for the preparation of inorganic-organic hybrid membranes. For all the membranes, N2, O2 and air permeability were examined. Mass transport coefficients were determined using the Time Lag System based on dynamic experiments in a constant pressure system. The results showed that the membrane permeation properties were improved by the addition of magnetic neodymium particles to the polymer matrix. The magnetic ethylcellulose and polyimide membranes exhibited higher gas permeability and diffusivity, while their permeability selectivity and solubility were either unchanged or slightly increased. Polyimide mixed matrix membranes were characterised by a higher thermal and mechanical stability, larger filler loading, better magnetic properties and reasonable selectivity in the air separation. 相似文献
80.
Oleksandr Romanenko Petr Slepička Petr Malinsky Mariapompea Cutroneo Vladimír Havránek James Stammers Václav Švorčík Anna Macková 《Surface and interface analysis : SIA》2020,52(12):1040-1044
3D microstructures in pure poly(dimethylsiloxane) (PDMS) and PDMS with embedded Au nanoparticles were prepared by ion beam lithography without any further etching. Two mega-electron volts helium and 10 MeV oxygen ions were used for ion microstructuring. Parallel lines of 1 mm in length and 10 μm in thickness were fabricated for investigation of the effect of the nanoparticles presence in the polymer on the surface morphology of the created microstructures. The created microstructures were checked by optical microscope. Infrared (IR) spectrometry was used to study the effect of the ions type and fluence on the chemical changes of the material. Atomic force microscopy was used for the fine detail study as well as for checking the microstructure quality. Analysis revealed an increased radiation resistance of the nanocomposite compared to the pure PDMS. Shrinkage is proportional to the fluence, but the maximum value for both materials is limited by saturation. 3D microstructure in modified PDMS obtained at the same irradiation condition as pure PDMS is characterized by its smaller height. Obtaining the microstructure in nanocomposite of the same height as in pure PDMS by increasing the fluence can be impossible due to saturation of shrinkage and/or radiation-induced heating of the material. 相似文献